2-(4-chlorophenyl)acetonitrile

• ChemBase ID: 70074
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#CCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• InChIKey: IVYMIRMKXZAHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)acetonitrile
• IUPAC Traditional name: 4-chlorobenzyl cyanide
• Synonyms: (4-Chlorophenyl)acetonitrile; P-CHLOROBENZYL CYANIDE; 4-Chlorobenzyl cyanide; 4-Chlorobenzyl cyanide; 4-Chlorophenylacetonitrile 98+%; 4-Chlorophenylacetonitrile; 4-氯苄氰; (4-氯苯基)乙腈; 4-氯苯基乙腈

Database IDs

• CAS Number: 140-53-4
• EC Number: 205-418-9
• MDL Number: MFCD00001918
• Beilstein Number: 971171
• PubChem SID: 24892534; 162035799
• PubChem CID: 241582

CALCULATED PROPERTIES

• Acid pKa: 14.025202
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2729876
• LogD (pH = 7.4): 2.2729876
• Log P: 2.2729876
• Molar Refractivity: 41.1497 cm^3
• Polarizability: 15.710281 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28 °C; 25-28 °C(lit.); 25-31°C; 28-31°C
• Boiling Point: 141-143°C/11mm; 265-267 °C(lit.); 265-267°C
• Flash Point: 134 °C; 134°C; 134°C(273°F); 273.2 °F
• Density: 1.19; 1.19 g/mL at 20 °C(lit.); 1.190
• Refractive Index: 1.543; 1.5430

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• RTECS: AL8250000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45; 4-9-20-26-27-36/37-45-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H331-H315-H319-H335; H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥90% (GC); 95+%; 96%; 98%; 98+%
• Grade: technical
• Linear Formula: ClC6H4CH2CN

DETAILS

MP Biomedicals - 05211240

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C28006

Packaging
100, 500 g in glass bottle